logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC05135409

 MMsINC code: MMs00990937
Type: Neutral
Formula: C22H26ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCN(CC)CC)cccc3)cc1
InChI:   InChI=1/C22H26ClN3OS/c1-3-26(4-2)15-7-14-24-22(27)20-21(18-8-5-6-9-19(18)25-20)28-17-12-10-16(23)11-13-17/h5-6,8-13,25H,3-4,7,14-15H2,1-2H3,(H,24,27)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=56.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.989 g/mol  logS: -6.30746  SlogP: 5.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535383  Sterimol/B1: 3.43843  Sterimol/B2: 4.87995  Sterimol/B3: 5.28672
  Sterimol/B4: 8.35435  Sterimol/L: 17.5569 
 
 Surface and Volume Properties
  Accessible surface: 726.17  Positive charged surface: 425.484  Negative charged surface: 297.737  Volume: 402.5
  Hydrophobic surface: 629.252  Hydrophilic surface: 96.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00990938
CHEMDIV-ZINC05135409